methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoate

• ChemBase编号: 163500
• 分子式: C17H29N3O8S
• 平均质量: 435.49246
• 单一同位素质量: 435.1675359
• SMILES: C(=O)(CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)CS)OC
• Canonical SMILES: SC[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H29N3O8S/c1-17(2,3)28-16(25)20-10(15(24)27-5)6-7-12(21)19-11(9-29)14(23)18-8-13(22)26-4/h10-11,29H,6-9H2,1-5H3,(H,18,23)(H,19,21)(H,20,25)/t10-,11-/m0/s1
• InChIKey: KUJDHYOKKOEQDI-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoate
• IUPAC传统名: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(1R)-1-[(2-methoxy-2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoate
• 别名: N-[(1,1-Dimethylethoxy)carbonyl]-L-γ-glutamyl-L-cysteinyl-glycine Dimethyl Ester; N-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-γ-glutamyl]-L-cysteinyl]-glycine Dimethyl Ester; N-tert-Butyloxycarbonyl Glutathione Dimethyl Diester

登记号

• CAS号: 120033-58-1
• PubChem SID: 162257635
• PubChem CID: 14334561

理论计算性质

• Acid pKa: 9.954984
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.74124104
• LogD (pH = 7.4): -0.7423473
• Log P: -0.7412268
• 摩尔折射率: 103.5261 cm^3
• 极化性: 41.199852 Å^3
• 极化表面积: 149.13 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B699920

Protected Glutathione (G597951). The major thiol compound of living plant and animal cells.

参考文献

• Hopkins et al.: J. Biol. Chem. 84, 269 (1929)